CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194412 (2537023)

Formula C₃₆H₃₅N₃O₆S

MW 637.75

InChIKey ZAUUZIRLIWCWEF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.89

logP 7.3859

PSA 113.63

MR 181.08

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.98206

PM7_Total_Energy_ev -7400.10079

PM7_Electronic_Energy_ev -83877.33889

PM7_Dipole_Debye 12.73823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.567

PM7_LUMO_Energy_ev -0.984

PM7_COSMO_Area_square_ang 540.45

PM7_COSMO_Volue_cubic_ang 772.9

PM7_Electron_Affinity_ev 0.984

PM7_Ionization_Energy_ev 8.567

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -4.7755

PM7_Electronigativity_ev 4.7755

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 3.0074377225372544

OPENEYE_Name 3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methyl-amino]-2-naphthyl]sulfamoyl]phenyl]-~{N},~{N}-dimethyl-benzamide

SMILES c1cc2ccc(cc2c(c1)N(C(=O)Cc3cccc(c3)OC)C)NS(=O)(=O)c4cc(ccc4OC)c5cccc(c5)C(=O)N(C)C

Canonical_SMILES COc1ccc(cc1S(=O)(=O)Nc1ccc2c(c1)c(ccc2)N(C(=O)Cc1cccc(c1)OC)C)c1cccc(c1)C(=O)N(C)C

InChI 1/C36H35N3O6S/c1-38(2)36(41)28-12-7-11-26(21-28)27-16-18-33(45-5)34(22-27)46(42,43)37-29-17-15-25-10-8-14-32(31(25)23-29)39(3)35(40)20-24-9-6-13-30(19-24)44-4/h6-19,21-23,37H,20H2,1-5H3

InChI_3D 1S/C36H35N3O6S/c1-38(2)36(41)28-12-7-11-26(21-28)27-16-18-33(45-5)34(22-27)46(42,43)37-29-17-15-25-10-8-14-32(31(25)23-29)39(3)35(40)20-24-9-6-13-30(19-24)44-4/h6-19,21-23,37H,20H2,1-5H3

AuxInfo 1/0/N:32,33,31,34,35,3,2,1,9,4,6,8,12,10,5,7,11,13,17,36,15,16,14,23,18,20,21,22,24,26,19,25,27,28,30,29,37,39,38,41,40,42,43,44,45,46/E:(1,2)(42,43)/CRV:46.6/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2;;s2;d3;s1;d5;s3;d7;;;;;s4s5;s14d18;s6d15;s7d16s20;d8s15;s9d17;s11d14;d10s19;d12s17;s13;s16d27;s22;;;;;;;s23s30;s24;s25s30s31;s29s32s33;d29;d30;;;s26s34;s27s35;s28s37d42d43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;/rC:;.8709,6.2723,0;-3.4652,2.016,0;.8679,-.4978,0;2.6038,-.4989,0;1.7385,5.775,0;4.9877,5.8937,0;.8706,7.2775,0;-2.597,2.5123,0;0,1.0057,0;3.4748,.0022,0;-3.4666,1.0108,0;5.8554,5.3964,0;2.6012,1.5124,0;2.6056,7.278,0;4.1206,4.3908,0;-1.7316,1.0083,0;1.7371,0,0;1.7358,1.0057,0;2.6058,6.2728,0;4.1204,5.396,0;1.7379,7.7854,0;-1.7302,2.0135,0;3.4735,1.0079,0;.8679,1.5135,0;-2.5999,.5019,0;5.8556,4.3912,0;4.9883,3.8833,0;1.7375,9.5354,0;.0019,3.0135,0;1.7339,3.0135,0;3.4695,9.5359,0;2.6031,11.0357,0;-1.736,-.9994,0;7.5877,4.3968,0;-.8642,2.5135,0;4.9888,1.8833,0;.8679,2.5135,0;2.6034,10.0357,0;.8713,10.0352,0;.0019,4.0135,0;5.9885,2.8836,0;3.9885,2.883,0;-2.6013,-.4981,0;6.7233,3.894,0;4.9885,2.8833,0;-.4327,-.2506,0;.4383,6.0215,0;-3.8975,2.2673,0;.8677,-.9978,0;2.6037,-.9989,0;1.7386,5.275,0;4.9876,6.3937,0;.4368,7.5261,0;-2.5962,3.0123,0;-.4337,1.2544,0;3.9078,-.2479,0;-3.9007,.7627,0;6.2879,5.6472,0;2.5999,2.0124,0;3.0393,7.5268,0;3.687,4.1419,0;-1.2982,.7589,0;1.9839,2.5805,0;1.4839,3.4465,0;2.1669,3.2635,0;3.2196,9.1028,0;3.7194,9.969,0;3.9026,9.286,0;3.1031,11.0358,0;2.1031,11.0355,0;2.603,11.5357,0;-1.4854,-.5667,0;-1.9867,-1.432,0;-1.3034,-1.25,0;7.3363,4.829,0;7.8391,3.9646,0;8.0199,4.6482,0;-.6142,2.0805,0;-1.1142,2.9465,0;5.4219,1.6334,0;

Duplicates CHEMBL5194412

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194412.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194412.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194412.sdf

Formula	C₃₆H₃₅N₃O₆S
MW	637.75
InChIKey	ZAUUZIRLIWCWEF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.89
logP	7.3859
PSA	113.63
MR	181.08
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.98206
PM7_Total_Energy_ev	-7400.10079
PM7_Electronic_Energy_ev	-83877.33889
PM7_Dipole_Debye	12.73823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.567
PM7_LUMO_Energy_ev	-0.984
PM7_COSMO_Area_square_ang	540.45
PM7_COSMO_Volue_cubic_ang	772.9
PM7_Electron_Affinity_ev	0.984
PM7_Ionization_Energy_ev	8.567
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-4.7755
PM7_Electronigativity_ev	4.7755
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	3.0074377225372544
OPENEYE_Name	3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methyl-amino]-2-naphthyl]sulfamoyl]phenyl]-~{N},~{N}-dimethyl-benzamide
SMILES	c1cc2ccc(cc2c(c1)N(C(=O)Cc3cccc(c3)OC)C)NS(=O)(=O)c4cc(ccc4OC)c5cccc(c5)C(=O)N(C)C
Canonical_SMILES	COc1ccc(cc1S(=O)(=O)Nc1ccc2c(c1)c(ccc2)N(C(=O)Cc1cccc(c1)OC)C)c1cccc(c1)C(=O)N(C)C
InChI	1/C36H35N3O6S/c1-38(2)36(41)28-12-7-11-26(21-28)27-16-18-33(45-5)34(22-27)46(42,43)37-29-17-15-25-10-8-14-32(31(25)23-29)39(3)35(40)20-24-9-6-13-30(19-24)44-4/h6-19,21-23,37H,20H2,1-5H3
InChI_3D	1S/C36H35N3O6S/c1-38(2)36(41)28-12-7-11-26(21-28)27-16-18-33(45-5)34(22-27)46(42,43)37-29-17-15-25-10-8-14-32(31(25)23-29)39(3)35(40)20-24-9-6-13-30(19-24)44-4/h6-19,21-23,37H,20H2,1-5H3
AuxInfo	1/0/N:32,33,31,34,35,3,2,1,9,4,6,8,12,10,5,7,11,13,17,36,15,16,14,23,18,20,21,22,24,26,19,25,27,28,30,29,37,39,38,41,40,42,43,44,45,46/E:(1,2)(42,43)/CRV:46.6/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2;;s2;d3;s1;d5;s3;d7;;;;;s4s5;s14d18;s6d15;s7d16s20;d8s15;s9d17;s11d14;d10s19;d12s17;s13;s16d27;s22;;;;;;;s23s30;s24;s25s30s31;s29s32s33;d29;d30;;;s26s34;s27s35;s28s37d42d43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;/rC:;.8709,6.2723,0;-3.4652,2.016,0;.8679,-.4978,0;2.6038,-.4989,0;1.7385,5.775,0;4.9877,5.8937,0;.8706,7.2775,0;-2.597,2.5123,0;0,1.0057,0;3.4748,.0022,0;-3.4666,1.0108,0;5.8554,5.3964,0;2.6012,1.5124,0;2.6056,7.278,0;4.1206,4.3908,0;-1.7316,1.0083,0;1.7371,0,0;1.7358,1.0057,0;2.6058,6.2728,0;4.1204,5.396,0;1.7379,7.7854,0;-1.7302,2.0135,0;3.4735,1.0079,0;.8679,1.5135,0;-2.5999,.5019,0;5.8556,4.3912,0;4.9883,3.8833,0;1.7375,9.5354,0;.0019,3.0135,0;1.7339,3.0135,0;3.4695,9.5359,0;2.6031,11.0357,0;-1.736,-.9994,0;7.5877,4.3968,0;-.8642,2.5135,0;4.9888,1.8833,0;.8679,2.5135,0;2.6034,10.0357,0;.8713,10.0352,0;.0019,4.0135,0;5.9885,2.8836,0;3.9885,2.883,0;-2.6013,-.4981,0;6.7233,3.894,0;4.9885,2.8833,0;-.4327,-.2506,0;.4383,6.0215,0;-3.8975,2.2673,0;.8677,-.9978,0;2.6037,-.9989,0;1.7386,5.275,0;4.9876,6.3937,0;.4368,7.5261,0;-2.5962,3.0123,0;-.4337,1.2544,0;3.9078,-.2479,0;-3.9007,.7627,0;6.2879,5.6472,0;2.5999,2.0124,0;3.0393,7.5268,0;3.687,4.1419,0;-1.2982,.7589,0;1.9839,2.5805,0;1.4839,3.4465,0;2.1669,3.2635,0;3.2196,9.1028,0;3.7194,9.969,0;3.9026,9.286,0;3.1031,11.0358,0;2.1031,11.0355,0;2.603,11.5357,0;-1.4854,-.5667,0;-1.9867,-1.432,0;-1.3034,-1.25,0;7.3363,4.829,0;7.8391,3.9646,0;8.0199,4.6482,0;-.6142,2.0805,0;-1.1142,2.9465,0;5.4219,1.6334,0;
Duplicates	CHEMBL5194412
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194412.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194412.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194412.sdf